[3-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(6-chloropurin-9-yl)-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone

C46H62ClN9O11P2S2Si2 — CID 162693769

About [3-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(6-chloropurin-9-yl)-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone

[3-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(6-chloropurin-9-yl)-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone (PubChem CID 162693769) has the molecular formula C46H62ClN9O11P2S2Si2 and a molecular weight of 1134.76 g/mol. Its IUPAC name is [3-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(6-chloropurin-9-yl)-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [3-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(6-chloropurin-9-yl)-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone
• PubChem CID: 162693769
• Molecular Formula: C46H62ClN9O11P2S2Si2
• Molecular Weight: 1134.76 g/mol
• Exact Mass: 1133.27
• IUPAC Name: [3-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(6-chloropurin-9-yl)-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone
• SMILES: [C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)N(C(=O)c3ccccc3)CCC4)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)[C@H](O1)[C@@H]2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C46H62ClN9O11P2S2Si2/c1-45(2,3)72(8,9)66-35-31-23-60-68(58,70)64-34-30(24-61-69(71,59-21-19-48-7)65-36(35)43(63-31)56-27-53-33-38(47)49-25-52-41(33)56)62-44(37(34)67-73(10,11)46(4,5)6)55-22-29-18-15-20-54(39-32(29)40(55)51-26-50-39)42(57)28-16-13-12-14-17-28/h12-14,16-17,22,25-27,30-31,34-37,43-44H,15,18-21,23-24H2,1-6,8-11H3,(H,58,70)/t30-,31-,34-,35-,36-,37-,43-,44-,68?,69?/m1/s1
• InChIKey: IHLXLRCEHCVUNZ-VSVQEHJSSA-N
• XLogP: 9.29
• TPSA: 202.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.76
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(6-chloropurin-9-yl)-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone?

The IUPAC name of [3-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(6-chloropurin-9-yl)-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone (CID 162693769) is [3-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(6-chloropurin-9-yl)-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone.

What is the SMILES notation for [3-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(6-chloropurin-9-yl)-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone?

The canonical SMILES for [3-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(6-chloropurin-9-yl)-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone is [C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)N(C(=O)c3ccccc3)CCC4)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)[C@H](O1)[C@@H]2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [3-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(6-chloropurin-9-yl)-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone?

The InChIKey is IHLXLRCEHCVUNZ-VSVQEHJSSA-N. The full InChI is InChI=1S/C46H62ClN9O11P2S2Si2/c1-45(2,3)72(8,9)66-35-31-23-60-68(58,70)64-34-30(24-61-69(71,59-21-19-48-7)65-36(35)43(63-31)56-27-53-33-38(47)49-25-52-41(33)56)62-44(37(34)67-73(10,11)46(4,5)6)55-22-29-18-15-20-54(39-32(29)40(55)51-26-50-39)42(57)28-16-13-12-14-17-28/h12-14,16-17,22,25-27,30-31,34-37,43-44H,15,18-21,23-24H2,1-6,8-11H3,(H,58,70)/t30-,31-,34-,35-,36-,37-,43-,44-,68?,69?/m1/s1.

What are the key properties of [3-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(6-chloropurin-9-yl)-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone?

[3-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(6-chloropurin-9-yl)-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone has a molecular weight of 1134.76 g/mol, XLogP of 9.29, 10 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(6-chloropurin-9-yl)-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]-phenylmethanone is sourced from PubChem (CID 162693769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).